(2R,5S)-N-[(3S,6S,7S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide

C62H104N16O10 — CID 58537353

About (2R,5S)-N-[(3S,6S,7S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide

(2R,5S)-N-[(3S,6S,7S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide (PubChem CID 58537353) has the molecular formula C62H104N16O10 and a molecular weight of 1233.62 g/mol. Its IUPAC name is (2R,5S)-N-[(3S,6S,7S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[(3S,6S,7S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide
• PubChem CID: 58537353
• Molecular Formula: C62H104N16O10
• Molecular Weight: 1233.62 g/mol
• Exact Mass: 1232.81
• IUPAC Name: (2R,5S)-N-[(3S,6S,7S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide
• SMILES: CC[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C(=O)C[C@H](C(N)=O)[C@@H](C)CC)C(C)C
• InChI: InChI=1S/C62H104N16O10/c1-10-38(9)46(55(63)84)32-53(83)54(37(7)8)78-59(88)42(25-35(3)4)30-52(82)49(26-36(5)6)77-57(86)41(15-12-22-71-60(64)65)29-50(80)47(16-13-23-72-61(66)67)76-58(87)43(28-44-33-70-34-74-44)31-51(81)48(17-14-24-73-62(68)69)75-56(85)40(11-2)27-39-18-20-45(79)21-19-39/h18-21,33-38,40-43,46-49,54,79H,10-17,22-32H2,1-9H3,(H2,63,84)(H,70,74)(H,75,85)(H,76,87)(H,77,86)(H,78,88)(H4,64,65,71)(H4,66,67,72)(H4,68,69,73)/t38-,40-,41+,42+,43?,46-,47-,48-,49-,54-/m0/s1
• InChIKey: QBHICQNSMYKLNJ-VAEOOVCQSA-N
• XLogP: 2.61
• TPSA: 469.88 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 45
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.62
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[(3S,6S,7S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide?

The IUPAC name of (2R,5S)-N-[(3S,6S,7S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide (CID 58537353) is (2R,5S)-N-[(3S,6S,7S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide.

What is the SMILES notation for (2R,5S)-N-[(3S,6S,7S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide?

The canonical SMILES for (2R,5S)-N-[(3S,6S,7S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide is CC[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C(=O)C[C@H](C(N)=O)[C@@H](C)CC)C(C)C.

What is the InChIKey of (2R,5S)-N-[(3S,6S,7S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide?

The InChIKey is QBHICQNSMYKLNJ-VAEOOVCQSA-N. The full InChI is InChI=1S/C62H104N16O10/c1-10-38(9)46(55(63)84)32-53(83)54(37(7)8)78-59(88)42(25-35(3)4)30-52(82)49(26-36(5)6)77-57(86)41(15-12-22-71-60(64)65)29-50(80)47(16-13-23-72-61(66)67)76-58(87)43(28-44-33-70-34-74-44)31-51(81)48(17-14-24-73-62(68)69)75-56(85)40(11-2)27-39-18-20-45(79)21-19-39/h18-21,33-38,40-43,46-49,54,79H,10-17,22-32H2,1-9H3,(H2,63,84)(H,70,74)(H,75,85)(H,76,87)(H,77,86)(H,78,88)(H4,64,65,71)(H4,66,67,72)(H4,68,69,73)/t38-,40-,41+,42+,43?,46-,47-,48-,49-,54-/m0/s1.

What are the key properties of (2R,5S)-N-[(3S,6S,7S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide?

(2R,5S)-N-[(3S,6S,7S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide has a molecular weight of 1233.62 g/mol, XLogP of 2.61, 45 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[(3S,6S,7S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide is sourced from PubChem (CID 58537353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).